2-Fluoro-6-methylbenzoicacid
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2-Fluoro-6-methylbenzoicacid
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CAS No:
90259-27-1
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Formula:
C8H7FO2
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Chemical Name:
2-Fluoro-6-methylbenzoicacid
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Synonyms:
2-Fluoro-6-Methylben;2-FLUORO-6-METHYLBENZOIC ACID;Benzoic acid, 2-fluoro-6-methyl-;2-Fluoro-6-methylbenzoic acid 98%;2-Fluoro-6-Methylbenzoic Acid, 97+%;2-fluoro-6-methylbenzoic acid 90259-27-1;2-Carboxy-3-fluorotoluene, 6-Fluoro-o-toluic acid
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CAS No:
Safety Information
22
Xi
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
|Warning|H302 (96.55%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 58 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-Fluoro-6-methylbenzoicacid Use and Manufacturing
General procedure: To a solution of 2-fluorobenzoic acid (4a) (80mg, 0.57mmol) in DMF (4mL) were added Et3N (0.12mL, 0.86mmol), 3, 4, 5-trimethoxyaniline (115mg, 0.63mmol) and HATU (239mg, 0.63mmol). The mixture was stirred for 2h at room temperature and water (40mL) was added. The resulting precipitate was filtered and dried to give 170mg of 5a (98%) as a white solid.Compound 33a (2.0 g, 12.8 mmol) was dissolved in 20 mL of methanol under nitrogen.The nitrogen was replaced 3 times at 0 C. Thionyl chloride (2.35 mL, 0.032 mol) was slowly added dropwise, and the mixture was transferred to an oil bath for reflux for 3 h.After the reaction of the raw materials is completed, the reaction solvent is spin-dried.The toluene was taken 2-3 times, and the silica gel column chromatography PE: EA=100:1 gave the product yellow oil 1.00 g, yield 45.8%.
Computed Properties
Molecular Weight:154.14
XLogP3:1.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:154.04300762
Monoisotopic Mass:154.04300762
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:158
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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